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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CHF2 (Ethane, 1,1-difluoro-)
1A' CS
1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3273 |
0.1618 |
0.0000 |
|
0.1900 |
0.2665 |
0.1618 |
| C2 |
-0.9127 |
1.0431 |
0.0000 |
|
-0.5299 |
-0.7431 |
1.0431 |
| H3 |
1.2752 |
0.7325 |
0.0000 |
|
0.7404 |
1.0382 |
0.7325 |
| F4 |
0.3273 |
-0.6519 |
1.1107 |
|
1.0943 |
-0.3784 |
-0.6519 |
| F5 |
0.3273 |
-0.6519 |
-1.1107 |
|
-0.7142 |
0.9114 |
-0.6519 |
| H6 |
-1.8113 |
0.4091 |
0.0000 |
|
-1.0517 |
-1.4747 |
0.4091 |
| H7 |
-0.9218 |
1.6819 |
0.8949 |
|
0.1934 |
-1.2701 |
1.6819 |
| H8 |
-0.9218 |
1.6819 |
-0.8949 |
|
-1.2638 |
-0.2309 |
1.6819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5213 |
1.1064 |
1.3768 |
1.3768 |
2.1529 |
2.1614 |
2.1614 |
| C2 |
1.5213 |
| 2.2098 |
2.3757 |
2.3757 |
1.0997 |
1.0996 |
1.0996 |
| H3 |
1.1064 |
2.2098 |
| 2.0121 |
2.0121 |
3.1034 |
2.5552 |
2.5552 |
| F4 |
1.3768 |
2.3757 |
2.0121 |
| 2.2213 |
2.6331 |
2.6558 |
3.3210 |
| F5 |
1.3768 |
2.3757 |
2.0121 |
2.2213 |
| 2.6331 |
3.3210 |
2.6558 |
| H6 |
2.1529 |
1.0997 |
3.1034 |
2.6331 |
2.6331 |
| 1.7922 |
1.7922 |
| H7 |
2.1614 |
1.0996 |
2.5552 |
2.6558 |
3.3210 |
1.7922 |
| 1.7898 |
| H8 |
2.1614 |
1.0996 |
2.5552 |
3.3210 |
2.6558 |
1.7922 |
1.7898 |
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Maximum atom distance is 3.3210Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.021 |
|
C2 |
C1 |
F5 |
110.021 |
|
F4 |
C1 |
F5 |
107.545 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.396 |
|
C1 |
C2 |
H7 |
110.079 |
|
C1 |
C2 |
H8 |
110.079 |
|
C2 |
C1 |
H3 |
113.547 |
|
H3 |
C1 |
F4 |
107.749 |
|
H3 |
C1 |
F5 |
107.749 |
|
H6 |
C2 |
H7 |
109.156 |
|
H6 |
C2 |
H8 |
109.156 |
|
H7 |
C2 |
H8 |
108.952 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.